GENERAL INFO

Title: 000059706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1096.56682368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7836 2.9450 -2.1481 4.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4394 -142.6548 -155.6804 8.7042 -12.8067 13.0627

JOB |

Energies

Energy Value Units
SCF Done: -1096.56675599 Eh
Zero-point correction 0.457615 Eh
Thermal correction to Energy 0.483116 Eh
Thermal correction to Enthalpy 0.484060 Eh
Thermal correction to Gibbs Free Energy 0.397030 Eh
Sum of electronic and zero-point Energies -1096.109141 Eh
Sum of electronic and thermal Energies -1096.083640 Eh
Sum of electronic and thermal Enthalpies -1096.082696 Eh
Sum of electronic and thermal Free Energies -1096.169726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6940 -1.6020 -3.3490 4.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3378 -134.6536 -162.7976 1.3972 15.6678 -1.4004

Report data Creative Commons License
This HTML file Creative Commons License